5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane

C138H129BrClF2N47O16 — CID 158538746

IUPAC5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane
SMILESC.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCCF)C(=O)c4cnc5nccnc5c4)c4[nH]cnc34)nc21.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCN(C)C)C(=O)c4ccc5nnc(C)n5c4)c4ccccc34)nc21.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-n3nc(N(C)C(=O)c4cncc(Br)c4)c4cnncc43)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCOC)C(=O)c4ccc(Cl)nc4)c4ccnnc34)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc4cc(N(C)C(=O)c5ccc(F)nc5)ccc4c3)nc21
InChIInChI=1S/C32H32N10O3.C28H24FN11O3.C27H26ClN9O4.C27H24FN7O3.C23H19BrN10O3.CH4/c1-5-14-40-29-26(31(44)42(32(40)45)21-11-12-21)34-27(35-29)24-17-33-28(23-9-7-6-8-22(23)24)39(16-15-38(3)4)30(43)20-10-13-25-37-36-19(2)41(25)18-20;1-2-9-39-25-21(27(42)40(28(39)43)16-4-5-16)36-22(37-25)17-13-33-24(20-19(17)34-14-35-20)38(10-3-6-29)26(41)15-11-18-23(32-12-15)31-8-7-30-18;1-3-10-36-24-21(26(39)37(27(36)40)16-5-6-16)32-22(33-24)18-14-30-23(17-8-9-31-34-20(17)18)35(11-12-41-2)25(38)15-4-7-19(28)29-13-15;1-3-10-34-24-22(26(37)35(27(34)38)18-7-8-18)31-23(32-24)17-11-15-4-6-19(12-20(15)29-14-17)33(2)25(36)16-5-9-21(28)30-13-16;1-3-6-32-19-17(21(36)33(23(32)37)14-4-5-14)28-22(29-19)34-16-11-27-26-10-15(16)18(30-34)31(2)20(35)12-7-13(24)9-25-8-12;/h5-10,13,17-18,21H,1,11-12,14-16H2,2-4H3,(H,34,35);2,7-8,11-14,16H,1,3-6,9-10H2,(H,34,35)(H,36,37);4,7-9,13-14,16H,3,5-6,10-12H2,1-2H3,(H,32,33);4-6,9,11-14,18H,3,7-8,10H2,1-2H3,(H,31,32);3,7-11,14H,1,4-6H2,2H3,(H,28,29);1H4
InChIKeyHOGLVMIXPAFBDQ-UHFFFAOYSA-N
MW2855.22 g/mol
LogP15.11
Rot. Bonds39

About 5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane

5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane (PubChem CID 158538746) has the molecular formula C138H129BrClF2N47O16 and a molecular weight of 2855.22 g/mol. Its IUPAC name is 5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane.

Molecular Properties

Compound Name5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane
PubChem CID158538746
Molecular FormulaC138H129BrClF2N47O16
Molecular Weight2855.22 g/mol
Exact Mass2851.96
IUPAC Name5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane
SMILESC.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCCF)C(=O)c4cnc5nccnc5c4)c4[nH]cnc34)nc21.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCN(C)C)C(=O)c4ccc5nnc(C)n5c4)c4ccccc34)nc21.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-n3nc(N(C)C(=O)c4cncc(Br)c4)c4cnncc43)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCOC)C(=O)c4ccc(Cl)nc4)c4ccnnc34)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc4cc(N(C)C(=O)c5ccc(F)nc5)ccc4c3)nc21
InChIInChI=1S/C32H32N10O3.C28H24FN11O3.C27H26ClN9O4.C27H24FN7O3.C23H19BrN10O3.CH4/c1-5-14-40-29-26(31(44)42(32(40)45)21-11-12-21)34-27(35-29)24-17-33-28(23-9-7-6-8-22(23)24)39(16-15-38(3)4)30(43)20-10-13-25-37-36-19(2)41(25)18-20;1-2-9-39-25-21(27(42)40(28(39)43)16-4-5-16)36-22(37-25)17-13-33-24(20-19(17)34-14-35-20)38(10-3-6-29)26(41)15-11-18-23(32-12-15)31-8-7-30-18;1-3-10-36-24-21(26(39)37(27(36)40)16-5-6-16)32-22(33-24)18-14-30-23(17-8-9-31-34-20(17)18)35(11-12-41-2)25(38)15-4-7-19(28)29-13-15;1-3-10-34-24-22(26(37)35(27(34)38)18-7-8-18)31-23(32-24)17-11-15-4-6-19(12-20(15)29-14-17)33(2)25(36)16-5-9-21(28)30-13-16;1-3-6-32-19-17(21(36)33(23(32)37)14-4-5-14)28-22(29-19)34-16-11-27-26-10-15(16)18(30-34)31(2)20(35)12-7-13(24)9-25-8-12;/h5-10,13,17-18,21H,1,11-12,14-16H2,2-4H3,(H,34,35);2,7-8,11-14,16H,1,3-6,9-10H2,(H,34,35)(H,36,37);4,7-9,13-14,16H,3,5-6,10-12H2,1-2H3,(H,32,33);4-6,9,11-14,18H,3,7-8,10H2,1-2H3,(H,31,32);3,7-11,14H,1,4-6H2,2H3,(H,28,29);1H4
InChIKeyHOGLVMIXPAFBDQ-UHFFFAOYSA-N
XLogP15.11
TPSA734.57 Ų
H-Bond Donors6
H-Bond Acceptors52
Rotatable Bonds39
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002855.22
LogP ≤ 515.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane with MolForge

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-cyclopropyl-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 123975768
(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methoxyethylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methyl-2-pyridinyl)phenyl]pyrrolidine-2-carboxamide;methane
CID 157557824
N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-1H-indole-3-carboxamide;1-cyclopropyl-8-(3-phenyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propyl-7H-purine-2,6-dione;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide
CID 158018548
N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-2-pyridinyl]-N-(3-fluoropropyl)quinoline-3-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-1-ium-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide;N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-methyl-1H-indole-3-carboxamide;3,6-dichloro-N-[5-[1-(cyclopropylmethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]pyrazin-2-yl]-N-prop-2-ynylpyridazine-4-carboxamide
CID 158575164
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methyl-2-pyridinyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-cyclopentylpyrazol-3-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-cyclopropyl-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 158633469
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(2-chloro-2-methylcyclopropyl)propan-1-one;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[(2R)-2-(2-methylphenyl)cyclopropyl]ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 159907523
(2S,4R)-1-[2-[3-acetyl-5-(3-methylimidazo[4,5-b]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 160687330
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[(6-methylpyrazin-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 161609992
CID 161905344
CID 161905344

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane?
The IUPAC name of 5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane (CID 158538746) is 5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane.
What is the SMILES notation for 5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane?
The canonical SMILES for 5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane is C.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCCF)C(=O)c4cnc5nccnc5c4)c4[nH]cnc34)nc21.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCN(C)C)C(=O)c4ccc5nnc(C)n5c4)c4ccccc34)nc21.C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-n3nc(N(C)C(=O)c4cncc(Br)c4)c4cnncc43)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCOC)C(=O)c4ccc(Cl)nc4)c4ccnnc34)nc21.CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc4cc(N(C)C(=O)c5ccc(F)nc5)ccc4c3)nc21.
What is the InChIKey of 5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane?
The InChIKey is HOGLVMIXPAFBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N10O3.C28H24FN11O3.C27H26ClN9O4.C27H24FN7O3.C23H19BrN10O3.CH4/c1-5-14-40-29-26(31(44)42(32(40)45)21-11-12-21)34-27(35-29)24-17-33-28(23-9-7-6-8-22(23)24)39(16-15-38(3)4)30(43)20-10-13-25-37-36-19(2)41(25)18-20;1-2-9-39-25-21(27(42)40(28(39)43)16-4-5-16)36-22(37-25)17-13-33-24(20-19(17)34-14-35-20)38(10-3-6-29)26(41)15-11-18-23(32-12-15)31-8-7-30-18;1-3-10-36-24-21(26(39)37(27(36)40)16-5-6-16)32-22(33-24)18-14-30-23(17-8-9-31-34-20(17)18)35(11-12-41-2)25(38)15-4-7-19(28)29-13-15;1-3-10-34-24-22(26(37)35(27(34)38)18-7-8-18)31-23(32-24)17-11-15-4-6-19(12-20(15)29-14-17)33(2)25(36)16-5-9-21(28)30-13-16;1-3-6-32-19-17(21(36)33(23(32)37)14-4-5-14)28-22(29-19)34-16-11-27-26-10-15(16)18(30-34)31(2)20(35)12-7-13(24)9-25-8-12;/h5-10,13,17-18,21H,1,11-12,14-16H2,2-4H3,(H,34,35);2,7-8,11-14,16H,1,3-6,9-10H2,(H,34,35)(H,36,37);4,7-9,13-14,16H,3,5-6,10-12H2,1-2H3,(H,32,33);4-6,9,11-14,18H,3,7-8,10H2,1-2H3,(H,31,32);3,7-11,14H,1,4-6H2,2H3,(H,28,29);1H4.
What are the key properties of 5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane?
5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane has a molecular weight of 2855.22 g/mol, XLogP of 15.11, 39 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)pyrazolo[3,4-d]pyridazin-3-yl]-N-methylpyridine-3-carboxamide;6-chloro-N-[8-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyrido[4,3-c]pyridazin-5-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide;N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide;N-[4-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)isoquinolin-1-yl]-N-[2-(dimethylamino)ethyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;N-[3-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)quinolin-7-yl]-6-fluoro-N-methylpyridine-3-carboxamide;methane is sourced from PubChem (CID 158538746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).